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PrThGa2Pd5

Alexandria ALEX

Alex-ID: agm005171663 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
PrThGa2Pd5
Alex-ID
agm005171663
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
172.80
ų
晶胞参数 a
4.3628
Å
晶胞参数 b
4.3628
Å
晶胞参数 c
9.0788
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PrThGa2Pd5
Pr
1.00 · 11.1%
Th
1.00 · 11.1%
Ga
2.00 · 22.2%
Pd
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1133
eV/atom
形成能
-0.7508
eV/atom
校正后总能量
-50.9863
eV
原始总能量
-50.9863
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.1819
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_202_spg123

分解产物

Pr(GaPd)2 ThPd3

计算时间

2023-01-21 00:34:27.113454

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005171663).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005171663
data_agm005171663
_cell_length_a     4.36277
_cell_length_b     4.36277
_cell_length_c     9.07879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.80368
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.13861 1.00000
  Ga2 Ga 0.50000 0.50000 0.86139 1.00000
  Pd1 Pd 0.00000 0.50000 0.27182 1.00000
  Pd2 Pd 0.50000 0.00000 0.27182 1.00000
  Pd3 Pd 0.00000 0.50000 0.72818 1.00000
  Pd4 Pd 0.50000 0.00000 0.72818 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
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